Back to Search
Adiponitrile
CAS: 111-69-3 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-69-3
Molecular Formula:
C6H8N2
Molecular Mass:
108.14 g/mol
Names and Synonyms:
Adiponitrile
Hexanedinitrile
Adiponitrile
Adipic acid dinitrile
1,4-Dicyanobutane
Adipodinitrile
Adipic acid nitrile
Adipic dinitrile
NSC 7617
Butanedicarbonitrile
Identifiers:
SMILES:
N#CCCCCC#N
InChI:
InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2
Key Properties
Boiling Point
295 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
1-3 °C
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.144 g/mol | RDKit | |
| 108.06874825599999 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9676 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Adiponitrile | CAS Common Chemistry |
| Boiling Point | 295 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BTGRAWJCKBQKAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1-3 °C | CAS Common Chemistry |
| Name | Adiponitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.59396 | RDKit |
| Molar Refractivity | 29.69399999999999 | RDKit |
